FMO DATABASE

FMODB ID: QVLVY

Calculation Name: 2GK9-D-Xray372

Preferred Name: Phosphatidylinositol-5-phosphate 4-kinase type-2 gamma

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 2GK9

Chain ID: D

ChEMBL ID: CHEMBL1770034

UniProt ID: Q8TBX8

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	254
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3536390.267705
FMO2-HF: Nuclear repulsion	3431114.508369
FMO2-HF: Total energy	-105275.759336
FMO2-MP2: Total energy	-105582.45864

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(D:45:ASP)

Summations of interaction energy for fragment #1(D:45:ASP)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
16.811	25.419	1.193	-4.427	-5.372	0.041

Interaction energy analysis for fragmet #1(D:45:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.898 / q_NPA : -0.969

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	D	47	LEU	0	0.089	0.062	2.792	-13.338	-9.326	0.426	-1.942	-2.495	0.019
4	D	48	VAL	0	0.083	0.027	2.368	-19.669	-15.448	0.768	-2.345	-2.644	0.022
5	D	49	GLY	0	0.049	0.014	3.849	-9.183	-9.011	0.000	-0.063	-0.108	0.000
6	D	50	VAL	0	-0.086	-0.073	5.622	-5.506	-5.506	0.000	0.000	0.000	0.000
7	D	51	PHE	0	-0.036	-0.025	7.097	-4.581	-4.581	0.000	0.000	0.000	0.000
8	D	52	LEU	0	-0.005	0.017	6.788	-3.347	-3.347	0.000	0.000	0.000	0.000
9	D	53	TRP	0	0.020	0.009	9.720	-2.479	-2.479	0.000	0.000	0.000	0.000
10	D	54	GLY	0	0.022	-0.006	11.535	-1.898	-1.898	0.000	0.000	0.000	0.000
11	D	55	VAL	0	-0.013	0.008	12.552	-1.725	-1.725	0.000	0.000	0.000	0.000
12	D	56	ALA	0	-0.010	-0.014	14.126	-1.265	-1.265	0.000	0.000	0.000	0.000
13	D	57	HIS	0	0.047	0.028	15.881	-0.598	-0.598	0.000	0.000	0.000	0.000
14	D	58	SER	0	-0.008	-0.020	16.850	-1.046	-1.046	0.000	0.000	0.000	0.000
15	D	59	ILE	0	0.030	0.017	17.279	-1.003	-1.003	0.000	0.000	0.000	0.000
16	D	60	ASN	0	-0.019	-0.023	19.360	-0.265	-0.265	0.000	0.000	0.000	0.000
17	D	61	GLU	-1	-0.895	-0.943	21.735	12.552	12.552	0.000	0.000	0.000	0.000
18	D	62	LEU	0	-0.075	-0.025	22.459	-0.628	-0.628	0.000	0.000	0.000	0.000
19	D	63	SER	0	-0.069	-0.032	24.263	-0.699	-0.699	0.000	0.000	0.000	0.000
20	D	64	GLN	0	-0.052	-0.024	26.253	-0.882	-0.882	0.000	0.000	0.000	0.000
21	D	65	VAL	0	-0.095	-0.022	27.580	-0.377	-0.377	0.000	0.000	0.000	0.000
22	D	66	PRO	0	0.054	0.030	29.548	0.117	0.117	0.000	0.000	0.000	0.000
23	D	67	PRO	0	0.020	-0.001	30.751	0.085	0.085	0.000	0.000	0.000	0.000
24	D	68	PRO	0	0.002	0.012	31.329	-0.333	-0.333	0.000	0.000	0.000	0.000
25	D	69	VAL	0	0.019	-0.001	34.126	0.117	0.117	0.000	0.000	0.000	0.000
26	D	70	MET	0	-0.039	-0.026	36.579	-0.033	-0.033	0.000	0.000	0.000	0.000
27	D	71	LEU	0	-0.011	0.002	30.341	0.035	0.035	0.000	0.000	0.000	0.000
28	D	72	LEU	0	0.044	0.025	33.891	-0.213	-0.213	0.000	0.000	0.000	0.000
29	D	73	PRO	0	0.038	-0.002	33.020	0.314	0.314	0.000	0.000	0.000	0.000
30	D	74	ASP	-1	-0.867	-0.967	31.846	9.576	9.576	0.000	0.000	0.000	0.000
31	D	75	ASP	-1	-0.863	-0.936	29.717	10.331	10.331	0.000	0.000	0.000	0.000
32	D	76	PHE	0	-0.050	-0.053	27.919	0.488	0.488	0.000	0.000	0.000	0.000
33	D	77	LYS	1	0.849	0.968	27.404	-9.366	-9.366	0.000	0.000	0.000	0.000
34	D	78	ALA	0	-0.029	0.019	26.979	0.291	0.291	0.000	0.000	0.000	0.000
35	D	79	SER	0	-0.046	-0.053	22.581	0.793	0.793	0.000	0.000	0.000	0.000
36	D	80	SER	0	0.012	0.018	20.774	-0.400	-0.400	0.000	0.000	0.000	0.000
37	D	81	LYS	1	0.965	0.974	18.727	-13.649	-13.649	0.000	0.000	0.000	0.000
38	D	82	ILE	0	0.016	0.032	16.833	-0.873	-0.873	0.000	0.000	0.000	0.000
39	D	83	LYS	1	0.886	0.942	16.784	-14.504	-14.504	0.000	0.000	0.000	0.000
40	D	84	VAL	0	0.010	0.024	14.938	-1.103	-1.103	0.000	0.000	0.000	0.000
41	D	85	ASN	0	-0.008	-0.015	15.877	1.244	1.244	0.000	0.000	0.000	0.000
42	D	86	ASN	0	0.037	0.033	15.114	-1.669	-1.669	0.000	0.000	0.000	0.000
43	D	87	HIS	0	-0.003	-0.018	17.295	1.238	1.238	0.000	0.000	0.000	0.000
44	D	88	LEU	0	-0.028	-0.022	18.660	-0.417	-0.417	0.000	0.000	0.000	0.000
45	D	89	PHE	0	0.039	0.018	17.728	-0.427	-0.427	0.000	0.000	0.000	0.000
46	D	90	HIS	0	0.015	0.002	12.587	1.547	1.547	0.000	0.000	0.000	0.000
47	D	91	ARG	1	0.883	0.944	11.519	-18.743	-18.743	0.000	0.000	0.000	0.000
48	D	92	GLU	-1	-0.922	-0.946	10.249	22.125	22.125	0.000	0.000	0.000	0.000
49	D	93	ASN	0	-0.009	-0.005	5.501	3.783	3.783	0.000	0.000	0.000	0.000
50	D	94	LEU	0	-0.036	0.018	6.590	3.313	3.313	0.000	0.000	0.000	0.000
51	D	95	PRO	0	0.047	0.018	6.983	-2.413	-2.413	0.000	0.000	0.000	0.000
52	D	96	SER	0	-0.057	-0.010	9.537	-2.238	-2.238	0.000	0.000	0.000	0.000
53	D	97	HIS	0	0.014	-0.021	12.363	-2.654	-2.654	0.000	0.000	0.000	0.000
54	D	98	PHE	0	0.023	0.025	10.870	1.912	1.912	0.000	0.000	0.000	0.000
55	D	99	LYS	1	0.897	0.932	12.206	-20.908	-20.908	0.000	0.000	0.000	0.000
56	D	100	PHE	0	0.076	0.057	11.210	1.499	1.499	0.000	0.000	0.000	0.000
57	D	101	LYS	1	0.883	0.932	14.356	-16.823	-16.823	0.000	0.000	0.000	0.000
58	D	102	GLU	-1	-0.852	-0.919	16.085	16.506	16.506	0.000	0.000	0.000	0.000
59	D	103	TYR	0	-0.003	-0.016	17.005	-0.725	-0.725	0.000	0.000	0.000	0.000
60	D	104	CYS	0	-0.013	0.018	20.758	-0.217	-0.217	0.000	0.000	0.000	0.000
61	D	105	PRO	0	0.028	0.017	22.408	-0.174	-0.174	0.000	0.000	0.000	0.000
62	D	106	GLN	0	0.105	0.052	23.587	0.144	0.144	0.000	0.000	0.000	0.000
63	D	107	VAL	0	-0.048	-0.006	25.747	-0.252	-0.252	0.000	0.000	0.000	0.000
64	D	108	PHE	0	0.022	-0.018	22.009	-0.203	-0.203	0.000	0.000	0.000	0.000
65	D	109	ARG	1	0.881	0.921	24.085	-11.290	-11.290	0.000	0.000	0.000	0.000
66	D	110	ASN	0	0.013	0.010	25.030	-0.274	-0.274	0.000	0.000	0.000	0.000
67	D	111	LEU	0	-0.001	-0.016	25.320	-0.412	-0.412	0.000	0.000	0.000	0.000
68	D	112	ARG	1	0.865	0.948	20.878	-14.203	-14.203	0.000	0.000	0.000	0.000
69	D	113	ASP	-1	-0.878	-0.929	25.351	9.834	9.834	0.000	0.000	0.000	0.000
70	D	114	ARG	1	0.829	0.908	28.785	-9.889	-9.889	0.000	0.000	0.000	0.000
71	D	115	PHE	0	-0.089	-0.027	25.205	-0.255	-0.255	0.000	0.000	0.000	0.000
72	D	116	GLY	0	-0.037	-0.016	27.288	0.174	0.174	0.000	0.000	0.000	0.000
73	D	117	ILE	0	-0.116	-0.060	22.473	0.172	0.172	0.000	0.000	0.000	0.000
74	D	118	ASP	-1	-0.812	-0.895	25.546	11.493	11.493	0.000	0.000	0.000	0.000
75	D	119	ASP	-1	-0.820	-0.925	22.509	13.399	13.399	0.000	0.000	0.000	0.000
76	D	120	GLN	0	0.021	0.001	21.265	1.082	1.082	0.000	0.000	0.000	0.000
77	D	121	ASP	-1	-0.867	-0.939	21.109	12.601	12.601	0.000	0.000	0.000	0.000
78	D	122	TYR	0	-0.013	-0.003	17.249	0.958	0.958	0.000	0.000	0.000	0.000
79	D	123	LEU	0	0.031	0.032	15.968	1.107	1.107	0.000	0.000	0.000	0.000
80	D	124	VAL	0	0.115	0.061	16.352	1.156	1.156	0.000	0.000	0.000	0.000
81	D	125	SER	0	-0.091	-0.049	16.966	0.843	0.843	0.000	0.000	0.000	0.000
82	D	126	LEU	0	-0.085	-0.053	12.796	0.739	0.739	0.000	0.000	0.000	0.000
83	D	127	THR	0	-0.054	-0.043	12.087	1.297	1.297	0.000	0.000	0.000	0.000
84	D	128	ARG	1	0.857	0.948	12.762	-14.117	-14.117	0.000	0.000	0.000	0.000
85	D	129	ASN	0	-0.050	-0.051	12.176	-0.270	-0.270	0.000	0.000	0.000	0.000
86	D	130	PRO	0	0.001	0.026	7.261	0.568	0.568	0.000	0.000	0.000	0.000
87	D	131	PRO	0	0.026	0.030	7.070	-1.994	-1.994	0.000	0.000	0.000	0.000
88	D	132	SER	0	-0.033	-0.026	8.352	0.967	0.967	0.000	0.000	0.000	0.000
89	D	133	GLU	-1	-0.921	-0.981	6.959	38.600	38.600	0.000	0.000	0.000	0.000
90	D	134	SER	0	-0.074	-0.044	8.872	-3.195	-3.195	0.000	0.000	0.000	0.000
91	D	135	GLU	-1	-0.782	-0.923	11.572	23.070	23.070	0.000	0.000	0.000	0.000
92	D	136	GLY	0	-0.100	-0.035	14.074	-1.386	-1.386	0.000	0.000	0.000	0.000
93	D	137	SER	0	-0.120	-0.057	16.507	-1.500	-1.500	0.000	0.000	0.000	0.000
94	D	138	ASP	-1	-0.844	-0.909	16.602	17.705	17.705	0.000	0.000	0.000	0.000
95	D	139	GLY	0	0.056	0.048	13.278	-0.413	-0.413	0.000	0.000	0.000	0.000
96	D	140	ARG	1	0.844	0.889	4.047	-51.323	-51.120	-0.001	-0.077	-0.125	0.000
97	D	141	PHE	0	-0.038	-0.005	10.040	0.914	0.914	0.000	0.000	0.000	0.000
98	D	142	LEU	0	0.070	0.052	6.703	1.984	1.984	0.000	0.000	0.000	0.000
99	D	143	ILE	0	-0.041	0.014	10.974	-1.770	-1.770	0.000	0.000	0.000	0.000
100	D	144	SER	0	0.030	0.025	12.206	1.093	1.093	0.000	0.000	0.000	0.000
101	D	145	TYR	0	-0.028	-0.074	13.054	-0.925	-0.925	0.000	0.000	0.000	0.000
102	D	146	ASP	-1	-0.819	-0.882	14.302	13.706	13.706	0.000	0.000	0.000	0.000
103	D	147	ARG	1	0.838	0.912	16.246	-16.619	-16.619	0.000	0.000	0.000	0.000
104	D	148	THR	0	-0.018	0.000	17.608	-0.288	-0.288	0.000	0.000	0.000	0.000
105	D	149	LEU	0	-0.027	-0.007	16.153	-0.564	-0.564	0.000	0.000	0.000	0.000
106	D	150	VAL	0	-0.037	-0.022	15.041	0.550	0.550	0.000	0.000	0.000	0.000
107	D	151	ILE	0	-0.002	-0.001	9.818	-0.710	-0.710	0.000	0.000	0.000	0.000
108	D	152	LYS	1	0.876	0.930	11.829	-19.923	-19.923	0.000	0.000	0.000	0.000
109	D	153	GLU	-1	-0.891	-0.918	8.369	32.480	32.480	0.000	0.000	0.000	0.000
110	D	154	VAL	0	-0.007	-0.018	11.116	-1.755	-1.755	0.000	0.000	0.000	0.000
111	D	155	SER	0	0.055	0.036	13.416	1.082	1.082	0.000	0.000	0.000	0.000
112	D	156	SER	0	0.003	-0.037	16.036	-0.493	-0.493	0.000	0.000	0.000	0.000
113	D	157	GLU	-1	-0.961	-0.975	17.695	12.893	12.893	0.000	0.000	0.000	0.000
114	D	158	ASP	-1	-0.791	-0.895	18.081	16.114	16.114	0.000	0.000	0.000	0.000
115	D	159	ILE	0	-0.024	-0.019	15.929	-0.457	-0.457	0.000	0.000	0.000	0.000
116	D	160	ALA	0	0.021	0.028	19.685	-0.704	-0.704	0.000	0.000	0.000	0.000
117	D	161	ASP	-1	-0.720	-0.882	23.026	12.284	12.284	0.000	0.000	0.000	0.000
118	D	162	MET	0	0.043	0.069	20.652	-0.589	-0.589	0.000	0.000	0.000	0.000
119	D	163	HIS	0	-0.013	-0.052	21.992	-0.046	-0.046	0.000	0.000	0.000	0.000
120	D	164	SER	0	-0.243	-0.117	24.935	-0.507	-0.507	0.000	0.000	0.000	0.000
121	D	165	ASN	0	0.005	-0.031	25.245	-0.719	-0.719	0.000	0.000	0.000	0.000
122	D	166	LEU	0	-0.018	0.018	25.181	-0.434	-0.434	0.000	0.000	0.000	0.000
123	D	167	SER	0	-0.063	-0.034	27.435	-0.280	-0.280	0.000	0.000	0.000	0.000
124	D	168	ASN	0	-0.042	-0.040	30.878	-0.389	-0.389	0.000	0.000	0.000	0.000
125	D	169	TYR	0	0.081	0.046	25.376	-0.229	-0.229	0.000	0.000	0.000	0.000
126	D	170	HIS	0	0.051	0.006	29.602	-0.270	-0.270	0.000	0.000	0.000	0.000
127	D	171	GLN	0	0.013	0.006	30.879	-0.289	-0.289	0.000	0.000	0.000	0.000
128	D	172	TYR	0	-0.006	0.001	32.095	-0.483	-0.483	0.000	0.000	0.000	0.000
129	D	173	ILE	0	-0.015	0.030	28.044	-0.209	-0.209	0.000	0.000	0.000	0.000
130	D	174	VAL	0	0.005	0.015	32.117	-0.199	-0.199	0.000	0.000	0.000	0.000
131	D	175	LYS	1	0.924	0.963	35.131	-7.953	-7.953	0.000	0.000	0.000	0.000
132	D	176	CYS	0	-0.087	-0.035	33.995	-0.158	-0.158	0.000	0.000	0.000	0.000
133	D	177	HIS	1	0.834	0.905	34.560	-8.510	-8.510	0.000	0.000	0.000	0.000
134	D	178	GLY	0	0.066	0.038	30.704	0.054	0.054	0.000	0.000	0.000	0.000
135	D	179	ASN	0	0.033	0.001	30.749	0.189	0.189	0.000	0.000	0.000	0.000
136	D	180	THR	0	-0.055	-0.016	30.475	0.026	0.026	0.000	0.000	0.000	0.000
137	D	181	LEU	0	-0.026	-0.023	29.880	0.246	0.246	0.000	0.000	0.000	0.000
138	D	182	LEU	0	-0.088	-0.034	27.425	0.243	0.243	0.000	0.000	0.000	0.000
139	D	183	PRO	0	0.032	0.015	22.332	-0.035	-0.035	0.000	0.000	0.000	0.000
140	D	184	GLN	0	0.001	-0.007	23.696	0.159	0.159	0.000	0.000	0.000	0.000
141	D	185	PHE	0	0.035	0.015	20.492	0.735	0.735	0.000	0.000	0.000	0.000
142	D	186	LEU	0	0.017	-0.004	19.513	-0.617	-0.617	0.000	0.000	0.000	0.000
143	D	187	GLY	0	0.001	-0.006	16.988	-0.132	-0.132	0.000	0.000	0.000	0.000
144	D	188	MET	0	0.017	0.035	16.192	0.198	0.198	0.000	0.000	0.000	0.000
145	D	189	TYR	0	-0.008	0.007	12.867	-0.656	-0.656	0.000	0.000	0.000	0.000
146	D	190	ARG	1	0.895	0.962	12.479	-18.823	-18.823	0.000	0.000	0.000	0.000
147	D	191	VAL	0	-0.036	-0.021	6.957	-2.019	-2.019	0.000	0.000	0.000	0.000
148	D	192	SER	0	-0.028	-0.047	9.189	1.468	1.468	0.000	0.000	0.000	0.000
149	D	193	VAL	0	-0.010	-0.030	6.505	-0.889	-0.889	0.000	0.000	0.000	0.000
150	D	194	ASP	-1	-0.950	-0.957	9.454	24.074	24.074	0.000	0.000	0.000	0.000
151	D	195	ASN	0	-0.076	-0.053	12.292	-0.804	-0.804	0.000	0.000	0.000	0.000
152	D	196	GLU	-1	-0.910	-0.924	7.178	41.806	41.806	0.000	0.000	0.000	0.000
153	D	197	ASP	-1	-0.915	-0.923	10.574	22.297	22.297	0.000	0.000	0.000	0.000
154	D	198	SER	0	0.059	0.007	8.253	2.603	2.603	0.000	0.000	0.000	0.000
155	D	199	TYR	0	-0.003	0.006	10.265	0.010	0.010	0.000	0.000	0.000	0.000
156	D	200	MET	0	-0.002	0.021	7.215	1.443	1.443	0.000	0.000	0.000	0.000
157	D	201	LEU	0	-0.004	-0.016	11.949	-1.663	-1.663	0.000	0.000	0.000	0.000
158	D	202	VAL	0	-0.009	0.004	13.606	0.884	0.884	0.000	0.000	0.000	0.000
159	D	203	MET	0	0.048	0.017	16.043	-1.293	-1.293	0.000	0.000	0.000	0.000
160	D	204	ARG	1	0.958	0.982	18.304	-11.547	-11.547	0.000	0.000	0.000	0.000
161	D	205	ASN	0	-0.015	-0.007	18.220	-0.490	-0.490	0.000	0.000	0.000	0.000
162	D	206	MET	0	0.013	0.016	20.471	-0.613	-0.613	0.000	0.000	0.000	0.000
163	D	207	PHE	0	-0.007	-0.017	21.475	-0.586	-0.586	0.000	0.000	0.000	0.000
164	D	208	SER	0	0.012	0.034	23.008	0.140	0.140	0.000	0.000	0.000	0.000
165	D	209	HIS	0	0.059	0.016	21.020	0.458	0.458	0.000	0.000	0.000	0.000
166	D	210	ARG	1	0.912	0.950	21.945	-10.588	-10.588	0.000	0.000	0.000	0.000
167	D	211	LEU	0	-0.077	-0.052	24.701	-0.015	-0.015	0.000	0.000	0.000	0.000
168	D	212	PRO	0	0.007	0.025	24.382	0.321	0.321	0.000	0.000	0.000	0.000
169	D	213	VAL	0	0.029	-0.017	24.451	-0.485	-0.485	0.000	0.000	0.000	0.000
170	D	214	HIS	0	-0.024	0.004	25.560	0.316	0.316	0.000	0.000	0.000	0.000
171	D	215	ARG	1	0.913	0.959	28.171	-9.657	-9.657	0.000	0.000	0.000	0.000
172	D	216	LYS	1	0.958	0.971	21.154	-14.492	-14.492	0.000	0.000	0.000	0.000
173	D	217	TYR	0	-0.044	-0.006	27.313	0.132	0.132	0.000	0.000	0.000	0.000
174	D	218	ASP	-1	-0.858	-0.951	25.703	12.331	12.331	0.000	0.000	0.000	0.000
175	D	219	LEU	0	-0.051	-0.019	27.795	-0.239	-0.239	0.000	0.000	0.000	0.000
176	D	220	LYS	1	0.822	0.874	28.488	-10.513	-10.513	0.000	0.000	0.000	0.000
177	D	221	GLY	0	-0.019	0.006	32.389	-0.318	-0.318	0.000	0.000	0.000	0.000
178	D	239	THR	0	0.009	0.008	22.926	0.313	0.313	0.000	0.000	0.000	0.000
179	D	240	LEU	0	-0.016	-0.021	25.566	0.152	0.152	0.000	0.000	0.000	0.000
180	D	241	ARG	1	1.047	1.012	25.080	-12.447	-12.447	0.000	0.000	0.000	0.000
181	D	242	ASP	-1	-0.846	-0.923	29.430	9.489	9.489	0.000	0.000	0.000	0.000
182	D	243	MET	0	0.024	0.017	32.580	-0.415	-0.415	0.000	0.000	0.000	0.000
183	D	244	ASP	-1	-0.965	-0.972	32.743	9.452	9.452	0.000	0.000	0.000	0.000
184	D	245	PHE	0	-0.029	-0.039	34.442	-0.001	-0.001	0.000	0.000	0.000	0.000
185	D	246	LEU	0	0.028	0.019	35.958	-0.203	-0.203	0.000	0.000	0.000	0.000
186	D	247	ASN	0	-0.023	-0.025	38.202	-0.093	-0.093	0.000	0.000	0.000	0.000
187	D	248	LYS	1	0.907	0.967	34.232	-9.368	-9.368	0.000	0.000	0.000	0.000
188	D	249	ASN	0	-0.048	-0.017	39.600	-0.081	-0.081	0.000	0.000	0.000	0.000
189	D	250	GLN	0	0.045	0.037	34.072	-0.017	-0.017	0.000	0.000	0.000	0.000
190	D	251	LYS	1	0.985	0.982	38.517	-7.740	-7.740	0.000	0.000	0.000	0.000
191	D	252	VAL	0	0.001	0.010	39.246	0.190	0.190	0.000	0.000	0.000	0.000
192	D	253	TYR	0	-0.042	-0.038	40.907	-0.222	-0.222	0.000	0.000	0.000	0.000
193	D	254	ILE	0	-0.041	-0.022	37.699	0.127	0.127	0.000	0.000	0.000	0.000
194	D	255	GLY	0	0.088	0.047	41.112	-0.033	-0.033	0.000	0.000	0.000	0.000
195	D	256	GLU	-1	-0.999	-0.989	43.233	6.667	6.667	0.000	0.000	0.000	0.000
196	D	257	GLU	-1	-0.846	-0.931	44.712	6.864	6.864	0.000	0.000	0.000	0.000
197	D	258	GLU	-1	-0.876	-0.978	39.897	7.516	7.516	0.000	0.000	0.000	0.000
198	D	259	LYS	1	0.887	0.970	37.919	-8.007	-8.007	0.000	0.000	0.000	0.000
199	D	260	LYS	1	0.941	0.981	40.620	-6.833	-6.833	0.000	0.000	0.000	0.000
200	D	261	ILE	0	0.045	0.028	38.361	0.159	0.159	0.000	0.000	0.000	0.000
201	D	262	PHE	0	-0.062	-0.028	33.421	0.146	0.146	0.000	0.000	0.000	0.000
202	D	263	LEU	0	0.015	-0.007	37.472	0.150	0.150	0.000	0.000	0.000	0.000
203	D	264	GLU	-1	-0.934	-0.949	39.711	7.534	7.534	0.000	0.000	0.000	0.000
204	D	265	LYS	1	0.885	0.930	34.055	-9.006	-9.006	0.000	0.000	0.000	0.000
205	D	266	LEU	0	0.019	0.021	34.566	0.108	0.108	0.000	0.000	0.000	0.000
206	D	267	LYS	1	1.004	0.972	36.064	-7.255	-7.255	0.000	0.000	0.000	0.000
207	D	268	ARG	1	0.865	0.946	34.537	-8.919	-8.919	0.000	0.000	0.000	0.000
208	D	269	ASP	-1	-0.752	-0.883	32.419	9.720	9.720	0.000	0.000	0.000	0.000
209	D	270	VAL	0	0.006	0.008	33.459	0.229	0.229	0.000	0.000	0.000	0.000
210	D	271	GLU	-1	-0.957	-0.973	35.010	7.676	7.676	0.000	0.000	0.000	0.000
211	D	272	PHE	0	-0.025	-0.019	29.788	-0.019	-0.019	0.000	0.000	0.000	0.000
212	D	273	LEU	0	0.038	0.000	29.475	0.061	0.061	0.000	0.000	0.000	0.000
213	D	274	VAL	0	0.019	0.017	32.854	0.061	0.061	0.000	0.000	0.000	0.000
214	D	275	GLN	0	-0.062	-0.027	36.031	0.131	0.131	0.000	0.000	0.000	0.000
215	D	276	LEU	0	-0.015	0.012	30.381	-0.017	-0.017	0.000	0.000	0.000	0.000
216	D	277	LYS	1	0.830	0.913	32.632	-8.557	-8.557	0.000	0.000	0.000	0.000
217	D	278	ILE	0	-0.020	0.007	28.250	0.119	0.119	0.000	0.000	0.000	0.000
218	D	279	MET	0	0.002	-0.003	27.692	-0.299	-0.299	0.000	0.000	0.000	0.000
219	D	280	ASP	-1	-0.850	-0.913	29.112	10.771	10.771	0.000	0.000	0.000	0.000
220	D	281	TYR	0	0.069	0.047	27.653	0.174	0.174	0.000	0.000	0.000	0.000
221	D	282	SER	0	0.030	0.024	26.075	-0.420	-0.420	0.000	0.000	0.000	0.000
222	D	283	LEU	0	-0.073	-0.017	27.838	0.145	0.145	0.000	0.000	0.000	0.000
223	D	284	LEU	0	0.038	0.027	23.151	-0.032	-0.032	0.000	0.000	0.000	0.000
224	D	285	LEU	0	-0.007	-0.028	26.974	-0.185	-0.185	0.000	0.000	0.000	0.000
225	D	286	GLY	0	-0.036	-0.032	27.347	0.231	0.231	0.000	0.000	0.000	0.000
226	D	287	ILE	0	0.017	-0.016	28.278	-0.346	-0.346	0.000	0.000	0.000	0.000
227	D	288	HIS	0	-0.031	-0.018	28.583	0.514	0.514	0.000	0.000	0.000	0.000
228	D	289	ASP	-1	-0.815	-0.893	30.320	8.826	8.826	0.000	0.000	0.000	0.000
229	D	290	ILE	0	-0.114	-0.025	32.684	0.101	0.101	0.000	0.000	0.000	0.000
230	D	366	GLU	-1	-0.941	-1.000	34.712	8.981	8.981	0.000	0.000	0.000	0.000
231	D	367	VAL	0	-0.061	-0.025	31.030	-0.133	-0.133	0.000	0.000	0.000	0.000
232	D	368	TYR	0	0.035	0.021	31.461	0.171	0.171	0.000	0.000	0.000	0.000
233	D	369	PHE	0	-0.036	-0.029	26.994	0.061	0.061	0.000	0.000	0.000	0.000
234	D	370	MET	0	-0.025	0.000	28.622	0.098	0.098	0.000	0.000	0.000	0.000
235	D	371	GLY	0	0.040	0.032	28.298	-0.299	-0.299	0.000	0.000	0.000	0.000
236	D	372	LEU	0	0.017	-0.007	27.253	0.259	0.259	0.000	0.000	0.000	0.000
237	D	373	ILE	0	0.003	-0.010	22.052	0.260	0.260	0.000	0.000	0.000	0.000
238	D	374	ASP	-1	-0.935	-0.953	23.288	13.826	13.826	0.000	0.000	0.000	0.000
239	D	375	ILE	0	-0.076	-0.022	24.063	-0.427	-0.427	0.000	0.000	0.000	0.000
240	D	376	LEU	0	0.036	0.010	21.020	-0.193	-0.193	0.000	0.000	0.000	0.000
241	D	404	HIS	0	-0.017	-0.023	38.169	0.175	0.175	0.000	0.000	0.000	0.000
242	D	405	PRO	0	0.085	0.026	35.092	-0.030	-0.030	0.000	0.000	0.000	0.000
243	D	406	GLU	-1	-0.864	-0.945	36.665	7.783	7.783	0.000	0.000	0.000	0.000
244	D	407	GLN	0	-0.066	-0.028	39.825	-0.099	-0.099	0.000	0.000	0.000	0.000
245	D	408	TYR	0	-0.068	-0.033	31.627	-0.257	-0.257	0.000	0.000	0.000	0.000
246	D	409	ALA	0	0.097	0.066	36.628	0.080	0.080	0.000	0.000	0.000	0.000
247	D	410	LYS	1	0.927	0.965	37.667	-7.106	-7.106	0.000	0.000	0.000	0.000
248	D	411	ARG	1	0.961	0.966	38.019	-8.271	-8.271	0.000	0.000	0.000	0.000
249	D	412	PHE	0	0.076	0.043	32.027	-0.010	-0.010	0.000	0.000	0.000	0.000
250	D	413	LEU	0	-0.001	-0.006	36.700	-0.082	-0.082	0.000	0.000	0.000	0.000
251	D	414	ASP	-1	-0.967	-0.929	38.394	7.347	7.347	0.000	0.000	0.000	0.000
252	D	415	PHE	0	0.081	0.042	34.369	-0.051	-0.051	0.000	0.000	0.000	0.000
253	D	416	ILE	0	-0.158	-0.058	34.200	0.045	0.045	0.000	0.000	0.000	0.000
254	D	417	THR	0	-0.117	-0.100	37.421	-0.143	-0.143	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:45:ASP)